USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 360 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 TYR OH : rot -116:sc= -0.286 USER MOD Set 1.2: A 40 SER OG : rot 114:sc= 1 USER MOD Single : A 1 MET CE :methyl -130:sc= -0.0326 (180deg=-0.543) USER MOD Single : A 1 MET N :NH3+ -169:sc= -0.176 (180deg=-0.273!) USER MOD Single : A 2 ASN : amide:sc= 0.766 K(o=0.77,f=-5.6!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.111 X(o=-0.11,f=-0.3) USER MOD Single : A 9 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.14) USER MOD Single : A 10 LYS NZ :NH3+ -120:sc= -0.546 (180deg=-1.62!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0636 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 130:sc= -1.45 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.313 K(o=-0.31,f=-1.5) USER MOD Single : A 32 THR OG1 : rot 171:sc= -0.547 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0462 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.633 -2.293 -6.289 1.00 25.13 N ATOM 2 CA MET A 1 0.924 -3.499 -5.522 1.00 3.24 C ATOM 3 C MET A 1 2.247 -3.362 -4.775 1.00 2.05 C ATOM 4 O MET A 1 2.999 -4.327 -4.643 1.00 13.12 O ATOM 5 CB MET A 1 0.970 -4.718 -6.445 1.00 3.21 C ATOM 6 CG MET A 1 -0.306 -4.922 -7.245 1.00 64.34 C ATOM 7 SD MET A 1 -1.491 -5.989 -6.403 1.00 44.20 S ATOM 8 CE MET A 1 -2.499 -4.773 -5.559 1.00 34.34 C ATOM 0 H1 MET A 1 -0.347 -2.330 -6.636 1.00 25.13 H new ATOM 0 H2 MET A 1 0.754 -1.458 -5.681 1.00 25.13 H new ATOM 0 H3 MET A 1 1.284 -2.230 -7.098 1.00 25.13 H new ATOM 0 HA MET A 1 0.127 -3.636 -4.791 1.00 3.24 H new ATOM 0 HB2 MET A 1 1.808 -4.611 -7.134 1.00 3.21 H new ATOM 0 HB3 MET A 1 1.161 -5.609 -5.847 1.00 3.21 H new ATOM 0 HG2 MET A 1 -0.768 -3.954 -7.438 1.00 64.34 H new ATOM 0 HG3 MET A 1 -0.057 -5.355 -8.214 1.00 64.34 H new ATOM 0 HE1 MET A 1 -2.597 -5.047 -4.509 1.00 34.34 H new ATOM 0 HE2 MET A 1 -2.028 -3.793 -5.636 1.00 34.34 H new ATOM 0 HE3 MET A 1 -3.487 -4.737 -6.018 1.00 34.34 H new ATOM 18 N ASN A 2 2.525 -2.157 -4.288 1.00 10.21 N ATOM 19 CA ASN A 2 3.758 -1.894 -3.555 1.00 20.23 C ATOM 20 C ASN A 2 4.977 -2.104 -4.448 1.00 1.31 C ATOM 21 O ASN A 2 4.851 -2.271 -5.661 1.00 74.21 O ATOM 22 CB ASN A 2 3.849 -2.803 -2.327 1.00 2.40 C ATOM 23 CG ASN A 2 4.445 -2.094 -1.126 1.00 41.51 C ATOM 24 OD1 ASN A 2 5.644 -1.819 -1.085 1.00 65.14 O ATOM 25 ND2 ASN A 2 3.607 -1.794 -0.140 1.00 42.35 N ATOM 0 H ASN A 2 1.913 -1.347 -4.388 1.00 10.21 H new ATOM 0 HA ASN A 2 3.743 -0.854 -3.229 1.00 20.23 H new ATOM 0 HB2 ASN A 2 2.853 -3.167 -2.073 1.00 2.40 H new ATOM 0 HB3 ASN A 2 4.456 -3.676 -2.568 1.00 2.40 H new ATOM 0 HD21 ASN A 2 3.950 -1.317 0.693 1.00 42.35 H new ATOM 0 HD22 ASN A 2 2.620 -2.041 -0.216 1.00 42.35 H new ATOM 32 N LYS A 3 6.158 -2.094 -3.839 1.00 42.34 N ATOM 33 CA LYS A 3 7.401 -2.284 -4.577 1.00 62.43 C ATOM 34 C LYS A 3 8.007 -3.652 -4.279 1.00 75.42 C ATOM 35 O LYS A 3 8.591 -4.287 -5.157 1.00 12.50 O ATOM 36 CB LYS A 3 8.403 -1.183 -4.222 1.00 61.33 C ATOM 37 CG LYS A 3 8.719 -1.104 -2.739 1.00 3.11 C ATOM 38 CD LYS A 3 9.627 0.073 -2.424 1.00 42.35 C ATOM 39 CE LYS A 3 9.258 0.724 -1.100 1.00 60.30 C ATOM 40 NZ LYS A 3 10.117 1.904 -0.803 1.00 72.41 N ATOM 0 H LYS A 3 6.280 -1.956 -2.836 1.00 42.34 H new ATOM 0 HA LYS A 3 7.174 -2.230 -5.642 1.00 62.43 H new ATOM 0 HB2 LYS A 3 9.328 -1.353 -4.773 1.00 61.33 H new ATOM 0 HB3 LYS A 3 8.007 -0.223 -4.552 1.00 61.33 H new ATOM 0 HG2 LYS A 3 7.792 -1.011 -2.173 1.00 3.11 H new ATOM 0 HG3 LYS A 3 9.197 -2.030 -2.418 1.00 3.11 H new ATOM 0 HD2 LYS A 3 10.663 -0.265 -2.388 1.00 42.35 H new ATOM 0 HD3 LYS A 3 9.560 0.810 -3.224 1.00 42.35 H new ATOM 0 HE2 LYS A 3 8.213 1.033 -1.126 1.00 60.30 H new ATOM 0 HE3 LYS A 3 9.354 -0.007 -0.297 1.00 60.30 H new ATOM 0 HZ1 LYS A 3 9.834 2.319 0.107 1.00 72.41 H new ATOM 0 HZ2 LYS A 3 11.112 1.605 -0.753 1.00 72.41 H new ATOM 0 HZ3 LYS A 3 10.006 2.613 -1.556 1.00 72.41 H new ATOM 54 N GLU A 4 7.861 -4.101 -3.036 1.00 50.03 N ATOM 55 CA GLU A 4 8.393 -5.394 -2.624 1.00 65.44 C ATOM 56 C GLU A 4 7.443 -6.523 -3.014 1.00 63.14 C ATOM 57 O GLU A 4 7.877 -7.606 -3.408 1.00 74.34 O ATOM 58 CB GLU A 4 8.634 -5.414 -1.113 1.00 73.44 C ATOM 59 CG GLU A 4 9.910 -4.707 -0.691 1.00 11.54 C ATOM 60 CD GLU A 4 10.238 -4.921 0.774 1.00 11.43 C ATOM 61 OE1 GLU A 4 9.293 -5.062 1.579 1.00 70.14 O ATOM 62 OE2 GLU A 4 11.438 -4.946 1.116 1.00 25.45 O ATOM 0 H GLU A 4 7.379 -3.588 -2.298 1.00 50.03 H new ATOM 0 HA GLU A 4 9.342 -5.548 -3.138 1.00 65.44 H new ATOM 0 HB2 GLU A 4 7.787 -4.946 -0.612 1.00 73.44 H new ATOM 0 HB3 GLU A 4 8.673 -6.449 -0.773 1.00 73.44 H new ATOM 0 HG2 GLU A 4 10.739 -5.066 -1.301 1.00 11.54 H new ATOM 0 HG3 GLU A 4 9.810 -3.639 -0.885 1.00 11.54 H new ATOM 69 N HIS A 5 6.145 -6.261 -2.901 1.00 31.40 N ATOM 70 CA HIS A 5 5.132 -7.255 -3.241 1.00 43.54 C ATOM 71 C HIS A 5 4.995 -7.393 -4.755 1.00 34.45 C ATOM 72 O HIS A 5 4.913 -8.504 -5.281 1.00 3.25 O ATOM 73 CB HIS A 5 3.785 -6.871 -2.628 1.00 63.30 C ATOM 74 CG HIS A 5 2.972 -8.049 -2.186 1.00 53.51 C ATOM 75 ND1 HIS A 5 3.490 -9.082 -1.434 1.00 51.14 N ATOM 76 CD2 HIS A 5 1.669 -8.352 -2.393 1.00 11.04 C ATOM 77 CE1 HIS A 5 2.541 -9.971 -1.199 1.00 45.03 C ATOM 78 NE2 HIS A 5 1.426 -9.551 -1.770 1.00 24.54 N ATOM 0 H HIS A 5 5.770 -5.370 -2.577 1.00 31.40 H new ATOM 0 HA HIS A 5 5.448 -8.215 -2.833 1.00 43.54 H new ATOM 0 HB2 HIS A 5 3.957 -6.217 -1.773 1.00 63.30 H new ATOM 0 HB3 HIS A 5 3.213 -6.298 -3.358 1.00 63.30 H new ATOM 0 HD2 HIS A 5 0.954 -7.761 -2.945 1.00 11.04 H new ATOM 0 HE1 HIS A 5 2.657 -10.885 -0.636 1.00 45.03 H new ATOM 0 HE2 HIS A 5 0.530 -10.038 -1.751 1.00 24.54 H new ATOM 86 N ILE A 6 4.968 -6.260 -5.448 1.00 24.12 N ATOM 87 CA ILE A 6 4.841 -6.256 -6.900 1.00 32.32 C ATOM 88 C ILE A 6 5.949 -7.076 -7.551 1.00 44.02 C ATOM 89 O ILE A 6 5.750 -7.687 -8.602 1.00 55.42 O ATOM 90 CB ILE A 6 4.877 -4.824 -7.464 1.00 45.23 C ATOM 91 CG1 ILE A 6 4.377 -4.809 -8.910 1.00 65.23 C ATOM 92 CG2 ILE A 6 6.287 -4.257 -7.380 1.00 32.13 C ATOM 93 CD1 ILE A 6 4.411 -3.438 -9.547 1.00 41.34 C ATOM 0 H ILE A 6 5.032 -5.333 -5.028 1.00 24.12 H new ATOM 0 HA ILE A 6 3.876 -6.705 -7.134 1.00 32.32 H new ATOM 0 HB ILE A 6 4.217 -4.197 -6.865 1.00 45.23 H new ATOM 0 HG12 ILE A 6 4.985 -5.492 -9.503 1.00 65.23 H new ATOM 0 HG13 ILE A 6 3.355 -5.188 -8.937 1.00 65.23 H new ATOM 0 HG21 ILE A 6 6.296 -3.244 -7.783 1.00 32.13 H new ATOM 0 HG22 ILE A 6 6.610 -4.237 -6.339 1.00 32.13 H new ATOM 0 HG23 ILE A 6 6.966 -4.883 -7.958 1.00 32.13 H new ATOM 0 HD11 ILE A 6 4.043 -3.503 -10.571 1.00 41.34 H new ATOM 0 HD12 ILE A 6 3.780 -2.756 -8.977 1.00 41.34 H new ATOM 0 HD13 ILE A 6 5.435 -3.065 -9.553 1.00 41.34 H new ATOM 105 N LEU A 7 7.118 -7.087 -6.920 1.00 43.11 N ATOM 106 CA LEU A 7 8.260 -7.834 -7.437 1.00 11.21 C ATOM 107 C LEU A 7 7.876 -9.280 -7.731 1.00 61.33 C ATOM 108 O LEU A 7 8.387 -9.890 -8.670 1.00 41.44 O ATOM 109 CB LEU A 7 9.416 -7.794 -6.436 1.00 34.55 C ATOM 110 CG LEU A 7 10.748 -7.267 -6.969 1.00 10.43 C ATOM 111 CD1 LEU A 7 10.592 -5.842 -7.478 1.00 64.12 C ATOM 112 CD2 LEU A 7 11.819 -7.335 -5.890 1.00 30.12 C ATOM 0 H LEU A 7 7.300 -6.587 -6.050 1.00 43.11 H new ATOM 0 HA LEU A 7 8.578 -7.366 -8.368 1.00 11.21 H new ATOM 0 HB2 LEU A 7 9.116 -7.176 -5.590 1.00 34.55 H new ATOM 0 HB3 LEU A 7 9.574 -8.802 -6.054 1.00 34.55 H new ATOM 0 HG LEU A 7 11.059 -7.897 -7.802 1.00 10.43 H new ATOM 0 HD11 LEU A 7 11.550 -5.483 -7.854 1.00 64.12 H new ATOM 0 HD12 LEU A 7 9.856 -5.821 -8.282 1.00 64.12 H new ATOM 0 HD13 LEU A 7 10.258 -5.199 -6.664 1.00 64.12 H new ATOM 0 HD21 LEU A 7 12.760 -6.956 -6.287 1.00 30.12 H new ATOM 0 HD22 LEU A 7 11.515 -6.729 -5.037 1.00 30.12 H new ATOM 0 HD23 LEU A 7 11.950 -8.369 -5.572 1.00 30.12 H new ATOM 124 N ALA A 8 6.971 -9.823 -6.923 1.00 62.24 N ATOM 125 CA ALA A 8 6.515 -11.196 -7.100 1.00 25.42 C ATOM 126 C ALA A 8 5.834 -11.379 -8.452 1.00 25.41 C ATOM 127 O ALA A 8 5.931 -12.441 -9.066 1.00 73.51 O ATOM 128 CB ALA A 8 5.570 -11.588 -5.973 1.00 45.24 C ATOM 0 H ALA A 8 6.539 -9.333 -6.140 1.00 62.24 H new ATOM 0 HA ALA A 8 7.388 -11.849 -7.071 1.00 25.42 H new ATOM 0 HB1 ALA A 8 5.237 -12.616 -6.118 1.00 45.24 H new ATOM 0 HB2 ALA A 8 6.089 -11.506 -5.018 1.00 45.24 H new ATOM 0 HB3 ALA A 8 4.706 -10.923 -5.975 1.00 45.24 H new ATOM 134 N GLN A 9 5.146 -10.338 -8.909 1.00 5.15 N ATOM 135 CA GLN A 9 4.448 -10.386 -10.188 1.00 3.23 C ATOM 136 C GLN A 9 5.426 -10.629 -11.333 1.00 31.54 C ATOM 137 O GLN A 9 5.282 -11.587 -12.093 1.00 61.11 O ATOM 138 CB GLN A 9 3.683 -9.083 -10.424 1.00 14.22 C ATOM 139 CG GLN A 9 2.660 -8.774 -9.342 1.00 40.53 C ATOM 140 CD GLN A 9 1.762 -9.955 -9.033 1.00 71.13 C ATOM 141 OE1 GLN A 9 0.823 -10.246 -9.775 1.00 33.34 O ATOM 142 NE2 GLN A 9 2.046 -10.644 -7.934 1.00 41.50 N ATOM 0 H GLN A 9 5.057 -9.451 -8.413 1.00 5.15 H new ATOM 0 HA GLN A 9 3.740 -11.215 -10.156 1.00 3.23 H new ATOM 0 HB2 GLN A 9 4.395 -8.260 -10.486 1.00 14.22 H new ATOM 0 HB3 GLN A 9 3.176 -9.138 -11.387 1.00 14.22 H new ATOM 0 HG2 GLN A 9 3.179 -8.470 -8.433 1.00 40.53 H new ATOM 0 HG3 GLN A 9 2.047 -7.929 -9.657 1.00 40.53 H new ATOM 0 HE21 GLN A 9 2.834 -10.367 -7.348 1.00 41.50 H new ATOM 0 HE22 GLN A 9 1.476 -11.450 -7.676 1.00 41.50 H new ATOM 151 N LYS A 10 6.421 -9.757 -11.450 1.00 53.45 N ATOM 152 CA LYS A 10 7.424 -9.876 -12.502 1.00 32.31 C ATOM 153 C LYS A 10 8.299 -11.106 -12.282 1.00 31.14 C ATOM 154 O LYS A 10 9.048 -11.513 -13.169 1.00 53.43 O ATOM 155 CB LYS A 10 8.295 -8.619 -12.550 1.00 21.14 C ATOM 156 CG LYS A 10 9.338 -8.559 -11.447 1.00 34.45 C ATOM 157 CD LYS A 10 10.745 -8.705 -12.001 1.00 12.02 C ATOM 158 CE LYS A 10 11.667 -9.393 -11.006 1.00 62.13 C ATOM 159 NZ LYS A 10 12.992 -9.710 -11.607 1.00 25.53 N ATOM 0 H LYS A 10 6.555 -8.959 -10.829 1.00 53.45 H new ATOM 0 HA LYS A 10 6.905 -9.986 -13.454 1.00 32.31 H new ATOM 0 HB2 LYS A 10 8.797 -8.572 -13.516 1.00 21.14 H new ATOM 0 HB3 LYS A 10 7.654 -7.740 -12.481 1.00 21.14 H new ATOM 0 HG2 LYS A 10 9.252 -7.612 -10.915 1.00 34.45 H new ATOM 0 HG3 LYS A 10 9.148 -9.350 -10.722 1.00 34.45 H new ATOM 0 HD2 LYS A 10 10.715 -9.279 -12.927 1.00 12.02 H new ATOM 0 HD3 LYS A 10 11.144 -7.721 -12.248 1.00 12.02 H new ATOM 0 HE2 LYS A 10 11.807 -8.751 -10.136 1.00 62.13 H new ATOM 0 HE3 LYS A 10 11.199 -10.312 -10.652 1.00 62.13 H new ATOM 0 HZ1 LYS A 10 13.152 -10.737 -11.573 1.00 25.53 H new ATOM 0 HZ2 LYS A 10 13.010 -9.390 -12.596 1.00 25.53 H new ATOM 0 HZ3 LYS A 10 13.741 -9.225 -11.072 1.00 25.53 H new ATOM 173 N GLU A 11 8.197 -11.694 -11.094 1.00 4.05 N ATOM 174 CA GLU A 11 8.980 -12.878 -10.759 1.00 0.15 C ATOM 175 C GLU A 11 8.231 -14.151 -11.140 1.00 34.31 C ATOM 176 O GLU A 11 8.840 -15.188 -11.405 1.00 52.34 O ATOM 177 CB GLU A 11 9.307 -12.894 -9.264 1.00 5.10 C ATOM 178 CG GLU A 11 10.750 -12.534 -8.953 1.00 45.21 C ATOM 179 CD GLU A 11 11.280 -13.252 -7.727 1.00 71.01 C ATOM 180 OE1 GLU A 11 11.234 -14.500 -7.706 1.00 2.05 O ATOM 181 OE2 GLU A 11 11.739 -12.567 -6.790 1.00 24.04 O ATOM 0 H GLU A 11 7.581 -11.370 -10.348 1.00 4.05 H new ATOM 0 HA GLU A 11 9.910 -12.840 -11.327 1.00 0.15 H new ATOM 0 HB2 GLU A 11 8.648 -12.195 -8.749 1.00 5.10 H new ATOM 0 HB3 GLU A 11 9.095 -13.886 -8.865 1.00 5.10 H new ATOM 0 HG2 GLU A 11 11.375 -12.780 -9.812 1.00 45.21 H new ATOM 0 HG3 GLU A 11 10.827 -11.457 -8.800 1.00 45.21 H new ATOM 188 N VAL A 12 6.904 -14.066 -11.164 1.00 43.44 N ATOM 189 CA VAL A 12 6.071 -15.210 -11.513 1.00 54.34 C ATOM 190 C VAL A 12 5.788 -15.247 -13.011 1.00 72.10 C ATOM 191 O VAL A 12 4.873 -15.937 -13.464 1.00 44.34 O ATOM 192 CB VAL A 12 4.733 -15.183 -10.750 1.00 61.11 C ATOM 193 CG1 VAL A 12 4.972 -15.279 -9.251 1.00 13.11 C ATOM 194 CG2 VAL A 12 3.949 -13.926 -11.094 1.00 74.12 C ATOM 0 H VAL A 12 6.383 -13.216 -10.946 1.00 43.44 H new ATOM 0 HA VAL A 12 6.626 -16.104 -11.228 1.00 54.34 H new ATOM 0 HB VAL A 12 4.142 -16.047 -11.056 1.00 61.11 H new ATOM 0 HG11 VAL A 12 4.016 -15.258 -8.728 1.00 13.11 H new ATOM 0 HG12 VAL A 12 5.490 -16.211 -9.024 1.00 13.11 H new ATOM 0 HG13 VAL A 12 5.582 -14.436 -8.925 1.00 13.11 H new ATOM 0 HG21 VAL A 12 3.007 -13.924 -10.546 1.00 74.12 H new ATOM 0 HG22 VAL A 12 4.531 -13.047 -10.818 1.00 74.12 H new ATOM 0 HG23 VAL A 12 3.746 -13.905 -12.165 1.00 74.12 H new ATOM 204 N LEU A 13 6.578 -14.502 -13.775 1.00 43.24 N ATOM 205 CA LEU A 13 6.414 -14.449 -15.224 1.00 61.50 C ATOM 206 C LEU A 13 7.768 -14.476 -15.927 1.00 35.41 C ATOM 207 O LEU A 13 8.778 -14.048 -15.369 1.00 3.40 O ATOM 208 CB LEU A 13 5.644 -13.190 -15.625 1.00 35.25 C ATOM 209 CG LEU A 13 6.110 -11.884 -14.980 1.00 64.43 C ATOM 210 CD1 LEU A 13 7.274 -11.291 -15.759 1.00 61.12 C ATOM 211 CD2 LEU A 13 4.961 -10.891 -14.896 1.00 10.32 C ATOM 0 H LEU A 13 7.339 -13.926 -13.416 1.00 43.24 H new ATOM 0 HA LEU A 13 5.847 -15.327 -15.532 1.00 61.50 H new ATOM 0 HB2 LEU A 13 5.706 -13.080 -16.708 1.00 35.25 H new ATOM 0 HB3 LEU A 13 4.592 -13.338 -15.380 1.00 35.25 H new ATOM 0 HG LEU A 13 6.450 -12.102 -13.967 1.00 64.43 H new ATOM 0 HD11 LEU A 13 7.593 -10.362 -15.286 1.00 61.12 H new ATOM 0 HD12 LEU A 13 8.104 -11.998 -15.767 1.00 61.12 H new ATOM 0 HD13 LEU A 13 6.961 -11.088 -16.783 1.00 61.12 H new ATOM 0 HD21 LEU A 13 5.311 -9.968 -14.434 1.00 10.32 H new ATOM 0 HD22 LEU A 13 4.590 -10.678 -15.899 1.00 10.32 H new ATOM 0 HD23 LEU A 13 4.157 -11.315 -14.295 1.00 10.32 H new ATOM 223 N THR A 14 7.780 -14.982 -17.157 1.00 2.54 N ATOM 224 CA THR A 14 9.009 -15.063 -17.937 1.00 35.44 C ATOM 225 C THR A 14 9.738 -13.725 -17.956 1.00 52.11 C ATOM 226 O THR A 14 9.166 -12.675 -17.664 1.00 55.45 O ATOM 227 CB THR A 14 8.726 -15.502 -19.386 1.00 34.12 C ATOM 228 OG1 THR A 14 7.373 -15.191 -19.737 1.00 14.34 O ATOM 229 CG2 THR A 14 8.969 -16.994 -19.557 1.00 34.01 C ATOM 0 H THR A 14 6.953 -15.341 -17.634 1.00 2.54 H new ATOM 0 HA THR A 14 9.640 -15.810 -17.456 1.00 35.44 H new ATOM 0 HB THR A 14 9.405 -14.961 -20.045 1.00 34.12 H new ATOM 0 HG1 THR A 14 7.202 -15.472 -20.660 1.00 14.34 H new ATOM 0 HG21 THR A 14 8.763 -17.280 -20.588 1.00 34.01 H new ATOM 0 HG22 THR A 14 10.007 -17.223 -19.318 1.00 34.01 H new ATOM 0 HG23 THR A 14 8.311 -17.549 -18.888 1.00 34.01 H new ATOM 237 N PRO A 15 11.032 -13.760 -18.308 1.00 75.13 N ATOM 238 CA PRO A 15 11.867 -12.557 -18.375 1.00 74.24 C ATOM 239 C PRO A 15 11.475 -11.644 -19.532 1.00 4.31 C ATOM 240 O PRO A 15 11.651 -10.427 -19.461 1.00 1.03 O ATOM 241 CB PRO A 15 13.276 -13.115 -18.588 1.00 21.31 C ATOM 242 CG PRO A 15 13.065 -14.441 -19.234 1.00 21.24 C ATOM 243 CD PRO A 15 11.779 -14.977 -18.669 1.00 14.23 C ATOM 0 HA PRO A 15 11.768 -11.941 -17.481 1.00 74.24 H new ATOM 0 HB2 PRO A 15 13.871 -12.457 -19.221 1.00 21.31 H new ATOM 0 HB3 PRO A 15 13.809 -13.216 -17.643 1.00 21.31 H new ATOM 0 HG2 PRO A 15 13.004 -14.342 -20.318 1.00 21.24 H new ATOM 0 HG3 PRO A 15 13.895 -15.115 -19.022 1.00 21.24 H new ATOM 0 HD2 PRO A 15 11.239 -15.578 -19.400 1.00 14.23 H new ATOM 0 HD3 PRO A 15 11.955 -15.613 -17.801 1.00 14.23 H new ATOM 251 N ILE A 16 10.945 -12.238 -20.595 1.00 55.44 N ATOM 252 CA ILE A 16 10.527 -11.476 -21.766 1.00 62.11 C ATOM 253 C ILE A 16 9.265 -10.671 -21.477 1.00 2.53 C ATOM 254 O ILE A 16 9.104 -9.554 -21.967 1.00 45.35 O ATOM 255 CB ILE A 16 10.270 -12.396 -22.974 1.00 35.52 C ATOM 256 CG1 ILE A 16 11.580 -12.695 -23.704 1.00 44.33 C ATOM 257 CG2 ILE A 16 9.263 -11.759 -23.920 1.00 34.52 C ATOM 258 CD1 ILE A 16 12.197 -11.479 -24.361 1.00 15.04 C ATOM 0 H ILE A 16 10.795 -13.244 -20.670 1.00 55.44 H new ATOM 0 HA ILE A 16 11.343 -10.794 -22.006 1.00 62.11 H new ATOM 0 HB ILE A 16 9.855 -13.337 -22.613 1.00 35.52 H new ATOM 0 HG12 ILE A 16 12.293 -13.116 -22.996 1.00 44.33 H new ATOM 0 HG13 ILE A 16 11.398 -13.455 -24.464 1.00 44.33 H new ATOM 0 HG21 ILE A 16 9.092 -12.421 -24.769 1.00 34.52 H new ATOM 0 HG22 ILE A 16 8.323 -11.594 -23.393 1.00 34.52 H new ATOM 0 HG23 ILE A 16 9.652 -10.805 -24.277 1.00 34.52 H new ATOM 0 HD11 ILE A 16 13.123 -11.765 -24.860 1.00 15.04 H new ATOM 0 HD12 ILE A 16 11.502 -11.069 -25.094 1.00 15.04 H new ATOM 0 HD13 ILE A 16 12.411 -10.725 -23.603 1.00 15.04 H new ATOM 270 N GLU A 17 8.374 -11.245 -20.675 1.00 53.02 N ATOM 271 CA GLU A 17 7.126 -10.579 -20.320 1.00 22.03 C ATOM 272 C GLU A 17 7.368 -9.492 -19.276 1.00 72.12 C ATOM 273 O GLU A 17 6.743 -8.432 -19.313 1.00 4.54 O ATOM 274 CB GLU A 17 6.113 -11.595 -19.788 1.00 62.23 C ATOM 275 CG GLU A 17 5.251 -12.220 -20.873 1.00 3.42 C ATOM 276 CD GLU A 17 3.814 -12.419 -20.433 1.00 30.31 C ATOM 277 OE1 GLU A 17 3.287 -13.536 -20.619 1.00 71.23 O ATOM 278 OE2 GLU A 17 3.216 -11.460 -19.903 1.00 3.40 O ATOM 0 H GLU A 17 8.493 -12.169 -20.259 1.00 53.02 H new ATOM 0 HA GLU A 17 6.724 -10.113 -21.220 1.00 22.03 H new ATOM 0 HB2 GLU A 17 6.647 -12.385 -19.259 1.00 62.23 H new ATOM 0 HB3 GLU A 17 5.467 -11.104 -19.060 1.00 62.23 H new ATOM 0 HG2 GLU A 17 5.271 -11.585 -21.759 1.00 3.42 H new ATOM 0 HG3 GLU A 17 5.676 -13.182 -21.160 1.00 3.42 H new ATOM 285 N TYR A 18 8.277 -9.764 -18.347 1.00 64.12 N ATOM 286 CA TYR A 18 8.600 -8.812 -17.291 1.00 41.34 C ATOM 287 C TYR A 18 9.008 -7.464 -17.879 1.00 63.33 C ATOM 288 O TYR A 18 8.671 -6.412 -17.339 1.00 13.32 O ATOM 289 CB TYR A 18 9.724 -9.358 -16.409 1.00 43.54 C ATOM 290 CG TYR A 18 10.787 -8.333 -16.079 1.00 75.44 C ATOM 291 CD1 TYR A 18 10.525 -7.291 -15.198 1.00 73.52 C ATOM 292 CD2 TYR A 18 12.051 -8.407 -16.649 1.00 44.24 C ATOM 293 CE1 TYR A 18 11.492 -6.353 -14.894 1.00 52.11 C ATOM 294 CE2 TYR A 18 13.025 -7.474 -16.350 1.00 41.31 C ATOM 295 CZ TYR A 18 12.740 -6.449 -15.472 1.00 45.32 C ATOM 296 OH TYR A 18 13.707 -5.516 -15.173 1.00 22.35 O ATOM 0 H TYR A 18 8.804 -10.636 -18.304 1.00 64.12 H new ATOM 0 HA TYR A 18 7.708 -8.667 -16.682 1.00 41.34 H new ATOM 0 HB2 TYR A 18 9.295 -9.736 -15.481 1.00 43.54 H new ATOM 0 HB3 TYR A 18 10.191 -10.204 -16.912 1.00 43.54 H new ATOM 0 HD1 TYR A 18 9.549 -7.213 -14.743 1.00 73.52 H new ATOM 0 HD2 TYR A 18 12.277 -9.208 -17.338 1.00 44.24 H new ATOM 0 HE1 TYR A 18 11.272 -5.549 -14.207 1.00 52.11 H new ATOM 0 HE2 TYR A 18 14.004 -7.547 -16.801 1.00 41.31 H new ATOM 0 HH TYR A 18 13.936 -5.012 -15.981 1.00 22.35 H new ATOM 306 N GLU A 19 9.737 -7.507 -18.991 1.00 33.14 N ATOM 307 CA GLU A 19 10.191 -6.290 -19.652 1.00 65.04 C ATOM 308 C GLU A 19 9.029 -5.329 -19.882 1.00 52.33 C ATOM 309 O GLU A 19 9.193 -4.110 -19.811 1.00 74.32 O ATOM 310 CB GLU A 19 10.860 -6.628 -20.987 1.00 12.22 C ATOM 311 CG GLU A 19 12.219 -5.973 -21.170 1.00 32.43 C ATOM 312 CD GLU A 19 13.164 -6.815 -22.004 1.00 61.35 C ATOM 313 OE1 GLU A 19 12.927 -6.939 -23.224 1.00 61.25 O ATOM 314 OE2 GLU A 19 14.140 -7.350 -21.438 1.00 61.35 O ATOM 0 H GLU A 19 10.025 -8.370 -19.451 1.00 33.14 H new ATOM 0 HA GLU A 19 10.918 -5.804 -19.002 1.00 65.04 H new ATOM 0 HB2 GLU A 19 10.974 -7.709 -21.063 1.00 12.22 H new ATOM 0 HB3 GLU A 19 10.204 -6.319 -21.801 1.00 12.22 H new ATOM 0 HG2 GLU A 19 12.089 -5.001 -21.645 1.00 32.43 H new ATOM 0 HG3 GLU A 19 12.666 -5.792 -20.192 1.00 32.43 H new ATOM 321 N HIS A 20 7.854 -5.886 -20.159 1.00 10.31 N ATOM 322 CA HIS A 20 6.663 -5.079 -20.400 1.00 0.34 C ATOM 323 C HIS A 20 5.953 -4.754 -19.089 1.00 34.31 C ATOM 324 O HIS A 20 5.283 -3.728 -18.972 1.00 34.00 O ATOM 325 CB HIS A 20 5.708 -5.810 -21.343 1.00 51.14 C ATOM 326 CG HIS A 20 6.224 -5.928 -22.744 1.00 61.14 C ATOM 327 ND1 HIS A 20 5.767 -5.145 -23.783 1.00 43.04 N ATOM 328 CD2 HIS A 20 7.165 -6.743 -23.275 1.00 61.34 C ATOM 329 CE1 HIS A 20 6.404 -5.475 -24.893 1.00 53.41 C ATOM 330 NE2 HIS A 20 7.258 -6.442 -24.612 1.00 11.01 N ATOM 0 H HIS A 20 7.701 -6.893 -20.222 1.00 10.31 H new ATOM 0 HA HIS A 20 6.976 -4.144 -20.865 1.00 0.34 H new ATOM 0 HB2 HIS A 20 5.516 -6.808 -20.950 1.00 51.14 H new ATOM 0 HB3 HIS A 20 4.753 -5.284 -21.359 1.00 51.14 H new ATOM 0 HD2 HIS A 20 7.737 -7.491 -22.746 1.00 61.34 H new ATOM 0 HE1 HIS A 20 6.252 -5.029 -25.865 1.00 53.41 H new ATOM 0 HE2 HIS A 20 7.885 -6.892 -25.279 1.00 11.01 H new ATOM 338 N TYR A 21 6.103 -5.636 -18.106 1.00 41.54 N ATOM 339 CA TYR A 21 5.473 -5.444 -16.805 1.00 64.43 C ATOM 340 C TYR A 21 5.849 -4.090 -16.212 1.00 25.34 C ATOM 341 O TYR A 21 5.067 -3.479 -15.484 1.00 55.14 O ATOM 342 CB TYR A 21 5.883 -6.565 -15.848 1.00 14.12 C ATOM 343 CG TYR A 21 6.153 -6.089 -14.438 1.00 55.44 C ATOM 344 CD1 TYR A 21 5.154 -6.114 -13.472 1.00 51.04 C ATOM 345 CD2 TYR A 21 7.405 -5.612 -14.073 1.00 24.32 C ATOM 346 CE1 TYR A 21 5.396 -5.679 -12.184 1.00 34.24 C ATOM 347 CE2 TYR A 21 7.656 -5.177 -12.786 1.00 45.10 C ATOM 348 CZ TYR A 21 6.648 -5.212 -11.845 1.00 65.12 C ATOM 349 OH TYR A 21 6.894 -4.778 -10.563 1.00 2.12 O ATOM 0 H TYR A 21 6.655 -6.490 -18.186 1.00 41.54 H new ATOM 0 HA TYR A 21 4.392 -5.471 -16.944 1.00 64.43 H new ATOM 0 HB2 TYR A 21 5.095 -7.317 -15.824 1.00 14.12 H new ATOM 0 HB3 TYR A 21 6.777 -7.053 -16.235 1.00 14.12 H new ATOM 0 HD1 TYR A 21 4.172 -6.480 -13.733 1.00 51.04 H new ATOM 0 HD2 TYR A 21 8.196 -5.581 -14.808 1.00 24.32 H new ATOM 0 HE1 TYR A 21 4.608 -5.705 -11.446 1.00 34.24 H new ATOM 0 HE2 TYR A 21 8.636 -4.811 -12.518 1.00 45.10 H new ATOM 0 HH TYR A 21 7.707 -5.206 -10.223 1.00 2.12 H new ATOM 359 N VAL A 22 7.055 -3.627 -16.528 1.00 14.11 N ATOM 360 CA VAL A 22 7.536 -2.345 -16.028 1.00 51.54 C ATOM 361 C VAL A 22 7.021 -1.193 -16.885 1.00 11.05 C ATOM 362 O VAL A 22 6.971 -0.046 -16.438 1.00 64.54 O ATOM 363 CB VAL A 22 9.075 -2.297 -15.995 1.00 40.15 C ATOM 364 CG1 VAL A 22 9.559 -0.892 -15.670 1.00 61.05 C ATOM 365 CG2 VAL A 22 9.617 -3.302 -14.991 1.00 23.31 C ATOM 0 H VAL A 22 7.716 -4.121 -17.128 1.00 14.11 H new ATOM 0 HA VAL A 22 7.155 -2.238 -15.012 1.00 51.54 H new ATOM 0 HB VAL A 22 9.451 -2.565 -16.982 1.00 40.15 H new ATOM 0 HG11 VAL A 22 10.649 -0.878 -15.651 1.00 61.05 H new ATOM 0 HG12 VAL A 22 9.200 -0.199 -16.431 1.00 61.05 H new ATOM 0 HG13 VAL A 22 9.175 -0.591 -14.695 1.00 61.05 H new ATOM 0 HG21 VAL A 22 10.706 -3.255 -14.981 1.00 23.31 H new ATOM 0 HG22 VAL A 22 9.234 -3.067 -13.998 1.00 23.31 H new ATOM 0 HG23 VAL A 22 9.300 -4.306 -15.274 1.00 23.31 H new ATOM 375 N LYS A 23 6.637 -1.505 -18.118 1.00 23.43 N ATOM 376 CA LYS A 23 6.124 -0.498 -19.038 1.00 54.10 C ATOM 377 C LYS A 23 4.814 0.091 -18.524 1.00 1.51 C ATOM 378 O LYS A 23 4.548 1.282 -18.695 1.00 74.53 O ATOM 379 CB LYS A 23 5.911 -1.106 -20.426 1.00 61.50 C ATOM 380 CG LYS A 23 7.192 -1.602 -21.076 1.00 14.24 C ATOM 381 CD LYS A 23 7.927 -0.478 -21.786 1.00 25.02 C ATOM 382 CE LYS A 23 8.310 -0.872 -23.204 1.00 43.43 C ATOM 383 NZ LYS A 23 8.665 0.314 -24.032 1.00 40.23 N ATOM 0 H LYS A 23 6.672 -2.449 -18.503 1.00 23.43 H new ATOM 0 HA LYS A 23 6.860 0.303 -19.108 1.00 54.10 H new ATOM 0 HB2 LYS A 23 5.209 -1.936 -20.346 1.00 61.50 H new ATOM 0 HB3 LYS A 23 5.450 -0.360 -21.073 1.00 61.50 H new ATOM 0 HG2 LYS A 23 7.840 -2.040 -20.317 1.00 14.24 H new ATOM 0 HG3 LYS A 23 6.957 -2.392 -21.789 1.00 14.24 H new ATOM 0 HD2 LYS A 23 7.297 0.411 -21.812 1.00 25.02 H new ATOM 0 HD3 LYS A 23 8.824 -0.217 -21.225 1.00 25.02 H new ATOM 0 HE2 LYS A 23 9.155 -1.560 -23.174 1.00 43.43 H new ATOM 0 HE3 LYS A 23 7.481 -1.405 -23.669 1.00 43.43 H new ATOM 0 HZ1 LYS A 23 8.920 0.004 -24.991 1.00 40.23 H new ATOM 0 HZ2 LYS A 23 7.851 0.959 -24.082 1.00 40.23 H new ATOM 0 HZ3 LYS A 23 9.473 0.809 -23.602 1.00 40.23 H new ATOM 397 N HIS A 24 4.000 -0.748 -17.892 1.00 22.24 N ATOM 398 CA HIS A 24 2.719 -0.309 -17.350 1.00 70.13 C ATOM 399 C HIS A 24 2.916 0.484 -16.062 1.00 25.42 C ATOM 400 O HIS A 24 2.156 1.406 -15.765 1.00 41.23 O ATOM 401 CB HIS A 24 1.813 -1.512 -17.089 1.00 34.32 C ATOM 402 CG HIS A 24 0.854 -1.305 -15.957 1.00 20.32 C ATOM 403 ND1 HIS A 24 -0.053 -0.267 -15.919 1.00 5.14 N ATOM 404 CD2 HIS A 24 0.663 -2.012 -14.818 1.00 53.12 C ATOM 405 CE1 HIS A 24 -0.759 -0.343 -14.805 1.00 3.23 C ATOM 406 NE2 HIS A 24 -0.345 -1.393 -14.119 1.00 64.35 N ATOM 0 H HIS A 24 4.205 -1.736 -17.742 1.00 22.24 H new ATOM 0 HA HIS A 24 2.245 0.341 -18.086 1.00 70.13 H new ATOM 0 HB2 HIS A 24 1.250 -1.736 -17.995 1.00 34.32 H new ATOM 0 HB3 HIS A 24 2.432 -2.383 -16.875 1.00 34.32 H new ATOM 0 HD2 HIS A 24 1.202 -2.897 -14.515 1.00 53.12 H new ATOM 0 HE1 HIS A 24 -1.542 0.338 -14.506 1.00 3.23 H new ATOM 0 HE2 HIS A 24 -0.714 -1.695 -13.217 1.00 64.35 H new ATOM 414 N LEU A 25 3.941 0.118 -15.299 1.00 71.12 N ATOM 415 CA LEU A 25 4.238 0.794 -14.041 1.00 43.44 C ATOM 416 C LEU A 25 4.399 2.296 -14.256 1.00 1.15 C ATOM 417 O LEU A 25 3.811 3.103 -13.536 1.00 35.04 O ATOM 418 CB LEU A 25 5.510 0.218 -13.418 1.00 23.44 C ATOM 419 CG LEU A 25 5.322 -1.003 -12.516 1.00 12.33 C ATOM 420 CD1 LEU A 25 4.087 -1.788 -12.931 1.00 44.11 C ATOM 421 CD2 LEU A 25 6.558 -1.890 -12.553 1.00 12.40 C ATOM 0 H LEU A 25 4.580 -0.643 -15.530 1.00 71.12 H new ATOM 0 HA LEU A 25 3.402 0.630 -13.362 1.00 43.44 H new ATOM 0 HB2 LEU A 25 6.195 -0.051 -14.222 1.00 23.44 H new ATOM 0 HB3 LEU A 25 5.994 1.003 -12.837 1.00 23.44 H new ATOM 0 HG LEU A 25 5.180 -0.656 -11.493 1.00 12.33 H new ATOM 0 HD11 LEU A 25 3.969 -2.653 -12.278 1.00 44.11 H new ATOM 0 HD12 LEU A 25 3.207 -1.150 -12.851 1.00 44.11 H new ATOM 0 HD13 LEU A 25 4.199 -2.124 -13.962 1.00 44.11 H new ATOM 0 HD21 LEU A 25 6.406 -2.753 -11.905 1.00 12.40 H new ATOM 0 HD22 LEU A 25 6.732 -2.229 -13.574 1.00 12.40 H new ATOM 0 HD23 LEU A 25 7.422 -1.324 -12.206 1.00 12.40 H new ATOM 433 N PHE A 26 5.198 2.664 -15.251 1.00 44.33 N ATOM 434 CA PHE A 26 5.436 4.069 -15.562 1.00 12.25 C ATOM 435 C PHE A 26 4.126 4.852 -15.576 1.00 31.13 C ATOM 436 O PHE A 26 4.093 6.034 -15.233 1.00 71.01 O ATOM 437 CB PHE A 26 6.138 4.203 -16.914 1.00 53.25 C ATOM 438 CG PHE A 26 7.452 3.479 -16.982 1.00 73.14 C ATOM 439 CD1 PHE A 26 7.683 2.527 -17.962 1.00 63.01 C ATOM 440 CD2 PHE A 26 8.455 3.750 -16.066 1.00 62.31 C ATOM 441 CE1 PHE A 26 8.892 1.859 -18.028 1.00 34.13 C ATOM 442 CE2 PHE A 26 9.665 3.085 -16.127 1.00 5.21 C ATOM 443 CZ PHE A 26 9.884 2.138 -17.108 1.00 75.31 C ATOM 0 H PHE A 26 5.692 2.009 -15.857 1.00 44.33 H new ATOM 0 HA PHE A 26 6.079 4.483 -14.785 1.00 12.25 H new ATOM 0 HB2 PHE A 26 5.481 3.821 -17.695 1.00 53.25 H new ATOM 0 HB3 PHE A 26 6.303 5.259 -17.125 1.00 53.25 H new ATOM 0 HD1 PHE A 26 6.910 2.304 -18.683 1.00 63.01 H new ATOM 0 HD2 PHE A 26 8.290 4.489 -15.296 1.00 62.31 H new ATOM 0 HE1 PHE A 26 9.060 1.120 -18.798 1.00 34.13 H new ATOM 0 HE2 PHE A 26 10.439 3.306 -15.407 1.00 5.21 H new ATOM 0 HZ PHE A 26 10.829 1.617 -17.156 1.00 75.31 H new ATOM 453 N ASP A 27 3.049 4.184 -15.975 1.00 2.12 N ATOM 454 CA ASP A 27 1.736 4.816 -16.034 1.00 21.43 C ATOM 455 C ASP A 27 1.436 5.567 -14.741 1.00 11.15 C ATOM 456 O ASP A 27 1.053 6.737 -14.766 1.00 12.12 O ATOM 457 CB ASP A 27 0.653 3.767 -16.292 1.00 22.23 C ATOM 458 CG ASP A 27 -0.616 4.372 -16.859 1.00 44.13 C ATOM 459 OD1 ASP A 27 -0.848 4.228 -18.078 1.00 54.41 O ATOM 460 OD2 ASP A 27 -1.376 4.989 -16.085 1.00 33.33 O ATOM 0 H ASP A 27 3.059 3.205 -16.262 1.00 2.12 H new ATOM 0 HA ASP A 27 1.741 5.532 -16.856 1.00 21.43 H new ATOM 0 HB2 ASP A 27 1.035 3.017 -16.985 1.00 22.23 H new ATOM 0 HB3 ASP A 27 0.421 3.251 -15.360 1.00 22.23 H new ATOM 465 N ILE A 28 1.612 4.887 -13.613 1.00 34.03 N ATOM 466 CA ILE A 28 1.359 5.491 -12.310 1.00 65.41 C ATOM 467 C ILE A 28 2.659 5.939 -11.651 1.00 45.23 C ATOM 468 O ILE A 28 2.675 6.885 -10.864 1.00 71.24 O ATOM 469 CB ILE A 28 0.630 4.514 -11.369 1.00 24.24 C ATOM 470 CG1 ILE A 28 1.598 3.443 -10.860 1.00 2.52 C ATOM 471 CG2 ILE A 28 -0.550 3.872 -12.082 1.00 51.11 C ATOM 472 CD1 ILE A 28 0.932 2.376 -10.020 1.00 12.52 C ATOM 0 H ILE A 28 1.929 3.918 -13.575 1.00 34.03 H new ATOM 0 HA ILE A 28 0.723 6.359 -12.482 1.00 65.41 H new ATOM 0 HB ILE A 28 0.252 5.072 -10.513 1.00 24.24 H new ATOM 0 HG12 ILE A 28 2.086 2.971 -11.713 1.00 2.52 H new ATOM 0 HG13 ILE A 28 2.380 3.922 -10.271 1.00 2.52 H new ATOM 0 HG21 ILE A 28 -1.055 3.184 -11.404 1.00 51.11 H new ATOM 0 HG22 ILE A 28 -1.248 4.646 -12.400 1.00 51.11 H new ATOM 0 HG23 ILE A 28 -0.194 3.325 -12.955 1.00 51.11 H new ATOM 0 HD11 ILE A 28 1.678 1.651 -9.694 1.00 12.52 H new ATOM 0 HD12 ILE A 28 0.468 2.836 -9.148 1.00 12.52 H new ATOM 0 HD13 ILE A 28 0.169 1.870 -10.612 1.00 12.52 H new ATOM 484 N GLY A 29 3.751 5.254 -11.980 1.00 54.12 N ATOM 485 CA GLY A 29 5.041 5.598 -11.413 1.00 24.21 C ATOM 486 C GLY A 29 5.448 4.665 -10.290 1.00 31.15 C ATOM 487 O GLY A 29 6.212 5.046 -9.404 1.00 3.50 O ATOM 0 H GLY A 29 3.764 4.467 -12.629 1.00 54.12 H new ATOM 0 HA2 GLY A 29 5.798 5.570 -12.197 1.00 24.21 H new ATOM 0 HA3 GLY A 29 5.008 6.621 -11.038 1.00 24.21 H new ATOM 491 N GLU A 30 4.934 3.439 -10.325 1.00 2.32 N ATOM 492 CA GLU A 30 5.247 2.451 -9.300 1.00 21.24 C ATOM 493 C GLU A 30 6.752 2.212 -9.215 1.00 10.41 C ATOM 494 O GLU A 30 7.391 2.562 -8.222 1.00 63.31 O ATOM 495 CB GLU A 30 4.527 1.133 -9.593 1.00 53.23 C ATOM 496 CG GLU A 30 3.662 0.643 -8.444 1.00 53.13 C ATOM 497 CD GLU A 30 2.938 -0.649 -8.769 1.00 33.11 C ATOM 498 OE1 GLU A 30 2.815 -1.503 -7.866 1.00 2.24 O ATOM 499 OE2 GLU A 30 2.494 -0.807 -9.925 1.00 41.14 O ATOM 0 H GLU A 30 4.300 3.107 -11.052 1.00 2.32 H new ATOM 0 HA GLU A 30 4.903 2.840 -8.341 1.00 21.24 H new ATOM 0 HB2 GLU A 30 3.903 1.258 -10.478 1.00 53.23 H new ATOM 0 HB3 GLU A 30 5.268 0.369 -9.830 1.00 53.23 H new ATOM 0 HG2 GLU A 30 4.286 0.494 -7.563 1.00 53.13 H new ATOM 0 HG3 GLU A 30 2.931 1.411 -8.191 1.00 53.13 H new ATOM 506 N ILE A 31 7.310 1.615 -10.262 1.00 42.23 N ATOM 507 CA ILE A 31 8.739 1.330 -10.307 1.00 1.52 C ATOM 508 C ILE A 31 9.440 2.196 -11.348 1.00 51.32 C ATOM 509 O ILE A 31 8.882 2.489 -12.406 1.00 41.14 O ATOM 510 CB ILE A 31 9.008 -0.153 -10.624 1.00 0.55 C ATOM 511 CG1 ILE A 31 8.365 -1.048 -9.563 1.00 13.14 C ATOM 512 CG2 ILE A 31 10.505 -0.413 -10.708 1.00 35.22 C ATOM 513 CD1 ILE A 31 8.619 -2.523 -9.782 1.00 1.12 C ATOM 0 H ILE A 31 6.795 1.319 -11.091 1.00 42.23 H new ATOM 0 HA ILE A 31 9.137 1.560 -9.319 1.00 1.52 H new ATOM 0 HB ILE A 31 8.563 -0.390 -11.590 1.00 0.55 H new ATOM 0 HG12 ILE A 31 8.744 -0.764 -8.581 1.00 13.14 H new ATOM 0 HG13 ILE A 31 7.290 -0.870 -9.553 1.00 13.14 H new ATOM 0 HG21 ILE A 31 10.679 -1.465 -10.933 1.00 35.22 H new ATOM 0 HG22 ILE A 31 10.938 0.203 -11.496 1.00 35.22 H new ATOM 0 HG23 ILE A 31 10.972 -0.163 -9.755 1.00 35.22 H new ATOM 0 HD11 ILE A 31 8.134 -3.097 -8.992 1.00 1.12 H new ATOM 0 HD12 ILE A 31 8.215 -2.822 -10.749 1.00 1.12 H new ATOM 0 HD13 ILE A 31 9.692 -2.714 -9.763 1.00 1.12 H new ATOM 525 N THR A 32 10.668 2.603 -11.042 1.00 62.24 N ATOM 526 CA THR A 32 11.447 3.435 -11.951 1.00 74.54 C ATOM 527 C THR A 32 12.304 2.581 -12.879 1.00 52.45 C ATOM 528 O THR A 32 12.521 1.396 -12.627 1.00 13.14 O ATOM 529 CB THR A 32 12.358 4.409 -11.181 1.00 34.42 C ATOM 530 OG1 THR A 32 13.409 3.686 -10.530 1.00 74.32 O ATOM 531 CG2 THR A 32 11.561 5.193 -10.149 1.00 40.34 C ATOM 0 H THR A 32 11.145 2.370 -10.171 1.00 62.24 H new ATOM 0 HA THR A 32 10.734 4.009 -12.544 1.00 74.54 H new ATOM 0 HB THR A 32 12.789 5.111 -11.895 1.00 34.42 H new ATOM 0 HG1 THR A 32 14.064 4.318 -10.166 1.00 74.32 H new ATOM 0 HG21 THR A 32 12.225 5.874 -9.617 1.00 40.34 H new ATOM 0 HG22 THR A 32 10.780 5.765 -10.650 1.00 40.34 H new ATOM 0 HG23 THR A 32 11.106 4.502 -9.439 1.00 40.34 H new ATOM 539 N LYS A 33 12.790 3.191 -13.955 1.00 41.31 N ATOM 540 CA LYS A 33 13.626 2.489 -14.921 1.00 61.32 C ATOM 541 C LYS A 33 14.837 1.861 -14.238 1.00 40.21 C ATOM 542 O LYS A 33 15.351 0.836 -14.685 1.00 53.43 O ATOM 543 CB LYS A 33 14.088 3.448 -16.020 1.00 54.33 C ATOM 544 CG LYS A 33 13.016 3.750 -17.054 1.00 23.30 C ATOM 545 CD LYS A 33 12.190 4.964 -16.663 1.00 61.42 C ATOM 546 CE LYS A 33 13.046 6.219 -16.586 1.00 73.25 C ATOM 547 NZ LYS A 33 12.457 7.340 -17.369 1.00 53.33 N ATOM 0 H LYS A 33 12.619 4.171 -14.180 1.00 41.31 H new ATOM 0 HA LYS A 33 13.030 1.694 -15.369 1.00 61.32 H new ATOM 0 HB2 LYS A 33 14.413 4.382 -15.562 1.00 54.33 H new ATOM 0 HB3 LYS A 33 14.956 3.021 -16.523 1.00 54.33 H new ATOM 0 HG2 LYS A 33 13.483 3.924 -18.023 1.00 23.30 H new ATOM 0 HG3 LYS A 33 12.363 2.885 -17.165 1.00 23.30 H new ATOM 0 HD2 LYS A 33 11.391 5.111 -17.390 1.00 61.42 H new ATOM 0 HD3 LYS A 33 11.715 4.787 -15.698 1.00 61.42 H new ATOM 0 HE2 LYS A 33 13.155 6.521 -15.544 1.00 73.25 H new ATOM 0 HE3 LYS A 33 14.046 6.000 -16.961 1.00 73.25 H new ATOM 0 HZ1 LYS A 33 13.069 8.177 -17.292 1.00 53.33 H new ATOM 0 HZ2 LYS A 33 12.376 7.061 -18.368 1.00 53.33 H new ATOM 0 HZ3 LYS A 33 11.513 7.566 -16.995 1.00 53.33 H new ATOM 561 N GLU A 34 15.286 2.483 -13.152 1.00 64.33 N ATOM 562 CA GLU A 34 16.437 1.983 -12.408 1.00 53.21 C ATOM 563 C GLU A 34 16.294 0.491 -12.123 1.00 13.05 C ATOM 564 O GLU A 34 17.278 -0.249 -12.118 1.00 4.03 O ATOM 565 CB GLU A 34 16.595 2.752 -11.095 1.00 5.12 C ATOM 566 CG GLU A 34 17.418 2.013 -10.053 1.00 1.34 C ATOM 567 CD GLU A 34 18.264 2.946 -9.208 1.00 40.42 C ATOM 568 OE1 GLU A 34 17.763 3.422 -8.168 1.00 0.12 O ATOM 569 OE2 GLU A 34 19.426 3.201 -9.587 1.00 41.25 O ATOM 0 H GLU A 34 14.871 3.332 -12.768 1.00 64.33 H new ATOM 0 HA GLU A 34 17.327 2.134 -13.019 1.00 53.21 H new ATOM 0 HB2 GLU A 34 17.064 3.714 -11.301 1.00 5.12 H new ATOM 0 HB3 GLU A 34 15.607 2.961 -10.685 1.00 5.12 H new ATOM 0 HG2 GLU A 34 16.751 1.446 -9.404 1.00 1.34 H new ATOM 0 HG3 GLU A 34 18.066 1.292 -10.552 1.00 1.34 H new ATOM 576 N LEU A 35 15.061 0.056 -11.884 1.00 64.13 N ATOM 577 CA LEU A 35 14.788 -1.348 -11.597 1.00 11.00 C ATOM 578 C LEU A 35 14.707 -2.162 -12.885 1.00 3.44 C ATOM 579 O LEU A 35 15.338 -3.212 -13.008 1.00 45.41 O ATOM 580 CB LEU A 35 13.482 -1.483 -10.812 1.00 70.31 C ATOM 581 CG LEU A 35 13.580 -2.196 -9.463 1.00 64.51 C ATOM 582 CD1 LEU A 35 14.379 -1.361 -8.475 1.00 22.23 C ATOM 583 CD2 LEU A 35 12.192 -2.493 -8.914 1.00 65.11 C ATOM 0 H LEU A 35 14.235 0.655 -11.883 1.00 64.13 H new ATOM 0 HA LEU A 35 15.609 -1.737 -10.995 1.00 11.00 H new ATOM 0 HB2 LEU A 35 13.078 -0.485 -10.644 1.00 70.31 H new ATOM 0 HB3 LEU A 35 12.763 -2.018 -11.432 1.00 70.31 H new ATOM 0 HG LEU A 35 14.100 -3.143 -9.611 1.00 64.51 H new ATOM 0 HD11 LEU A 35 14.438 -1.884 -7.521 1.00 22.23 H new ATOM 0 HD12 LEU A 35 15.385 -1.201 -8.864 1.00 22.23 H new ATOM 0 HD13 LEU A 35 13.888 -0.399 -8.331 1.00 22.23 H new ATOM 0 HD21 LEU A 35 12.282 -3.001 -7.954 1.00 65.11 H new ATOM 0 HD22 LEU A 35 11.646 -1.559 -8.781 1.00 65.11 H new ATOM 0 HD23 LEU A 35 11.653 -3.132 -9.613 1.00 65.11 H new ATOM 595 N TYR A 36 13.929 -1.669 -13.842 1.00 32.15 N ATOM 596 CA TYR A 36 13.765 -2.350 -15.120 1.00 64.52 C ATOM 597 C TYR A 36 15.120 -2.684 -15.737 1.00 25.54 C ATOM 598 O TYR A 36 15.299 -3.748 -16.330 1.00 63.34 O ATOM 599 CB TYR A 36 12.954 -1.483 -16.084 1.00 61.12 C ATOM 600 CG TYR A 36 13.449 -1.539 -17.512 1.00 2.33 C ATOM 601 CD1 TYR A 36 14.035 -0.429 -18.108 1.00 42.20 C ATOM 602 CD2 TYR A 36 13.330 -2.700 -18.265 1.00 21.24 C ATOM 603 CE1 TYR A 36 14.488 -0.475 -19.412 1.00 44.53 C ATOM 604 CE2 TYR A 36 13.782 -2.756 -19.569 1.00 12.41 C ATOM 605 CZ TYR A 36 14.360 -1.640 -20.138 1.00 71.23 C ATOM 606 OH TYR A 36 14.810 -1.691 -21.438 1.00 12.12 O ATOM 0 H TYR A 36 13.402 -0.800 -13.757 1.00 32.15 H new ATOM 0 HA TYR A 36 13.228 -3.281 -14.940 1.00 64.52 H new ATOM 0 HB2 TYR A 36 11.912 -1.802 -16.057 1.00 61.12 H new ATOM 0 HB3 TYR A 36 12.980 -0.449 -15.739 1.00 61.12 H new ATOM 0 HD1 TYR A 36 14.138 0.485 -17.542 1.00 42.20 H new ATOM 0 HD2 TYR A 36 12.876 -3.575 -17.823 1.00 21.24 H new ATOM 0 HE1 TYR A 36 14.940 0.397 -19.861 1.00 44.53 H new ATOM 0 HE2 TYR A 36 13.684 -3.668 -20.140 1.00 12.41 H new ATOM 0 HH TYR A 36 14.645 -2.584 -21.806 1.00 12.12 H new ATOM 616 N ILE A 37 16.072 -1.768 -15.590 1.00 74.31 N ATOM 617 CA ILE A 37 17.411 -1.965 -16.130 1.00 60.32 C ATOM 618 C ILE A 37 18.227 -2.905 -15.248 1.00 55.15 C ATOM 619 O ILE A 37 18.758 -3.909 -15.721 1.00 5.21 O ATOM 620 CB ILE A 37 18.164 -0.629 -16.271 1.00 14.14 C ATOM 621 CG1 ILE A 37 17.601 0.178 -17.443 1.00 33.34 C ATOM 622 CG2 ILE A 37 19.653 -0.877 -16.458 1.00 11.11 C ATOM 623 CD1 ILE A 37 16.942 1.473 -17.023 1.00 51.24 C ATOM 0 H ILE A 37 15.940 -0.882 -15.101 1.00 74.31 H new ATOM 0 HA ILE A 37 17.290 -2.410 -17.118 1.00 60.32 H new ATOM 0 HB ILE A 37 18.024 -0.052 -15.357 1.00 14.14 H new ATOM 0 HG12 ILE A 37 18.408 0.400 -18.142 1.00 33.34 H new ATOM 0 HG13 ILE A 37 16.875 -0.433 -17.979 1.00 33.34 H new ATOM 0 HG21 ILE A 37 20.171 0.077 -16.556 1.00 11.11 H new ATOM 0 HG22 ILE A 37 20.044 -1.415 -15.594 1.00 11.11 H new ATOM 0 HG23 ILE A 37 19.813 -1.471 -17.358 1.00 11.11 H new ATOM 0 HD11 ILE A 37 16.566 1.993 -17.904 1.00 51.24 H new ATOM 0 HD12 ILE A 37 16.114 1.258 -16.348 1.00 51.24 H new ATOM 0 HD13 ILE A 37 17.671 2.104 -16.513 1.00 51.24 H new ATOM 635 N GLU A 38 18.319 -2.572 -13.965 1.00 35.13 N ATOM 636 CA GLU A 38 19.069 -3.388 -13.017 1.00 14.53 C ATOM 637 C GLU A 38 18.634 -4.848 -13.093 1.00 23.42 C ATOM 638 O GLU A 38 19.446 -5.736 -13.358 1.00 32.43 O ATOM 639 CB GLU A 38 18.877 -2.861 -11.593 1.00 51.51 C ATOM 640 CG GLU A 38 19.909 -3.381 -10.607 1.00 71.51 C ATOM 641 CD GLU A 38 20.601 -2.268 -9.844 1.00 71.54 C ATOM 642 OE1 GLU A 38 19.908 -1.319 -9.423 1.00 13.11 O ATOM 643 OE2 GLU A 38 21.835 -2.347 -9.669 1.00 53.51 O ATOM 0 H GLU A 38 17.884 -1.744 -13.558 1.00 35.13 H new ATOM 0 HA GLU A 38 20.125 -3.327 -13.280 1.00 14.53 H new ATOM 0 HB2 GLU A 38 18.919 -1.772 -11.609 1.00 51.51 H new ATOM 0 HB3 GLU A 38 17.882 -3.137 -11.244 1.00 51.51 H new ATOM 0 HG2 GLU A 38 19.424 -4.054 -9.900 1.00 71.51 H new ATOM 0 HG3 GLU A 38 20.655 -3.967 -11.143 1.00 71.51 H new ATOM 650 N LEU A 39 17.349 -5.090 -12.858 1.00 63.21 N ATOM 651 CA LEU A 39 16.805 -6.443 -12.899 1.00 64.22 C ATOM 652 C LEU A 39 17.084 -7.102 -14.247 1.00 2.53 C ATOM 653 O LEU A 39 17.337 -8.304 -14.321 1.00 2.11 O ATOM 654 CB LEU A 39 15.299 -6.417 -12.634 1.00 2.15 C ATOM 655 CG LEU A 39 14.878 -6.364 -11.165 1.00 34.14 C ATOM 656 CD1 LEU A 39 15.479 -5.147 -10.480 1.00 42.30 C ATOM 657 CD2 LEU A 39 13.361 -6.350 -11.045 1.00 74.04 C ATOM 0 H LEU A 39 16.664 -4.367 -12.637 1.00 63.21 H new ATOM 0 HA LEU A 39 17.295 -7.028 -12.121 1.00 64.22 H new ATOM 0 HB2 LEU A 39 14.875 -5.552 -13.144 1.00 2.15 H new ATOM 0 HB3 LEU A 39 14.855 -7.303 -13.087 1.00 2.15 H new ATOM 0 HG LEU A 39 15.254 -7.258 -10.668 1.00 34.14 H new ATOM 0 HD11 LEU A 39 15.168 -5.127 -9.436 1.00 42.30 H new ATOM 0 HD12 LEU A 39 16.566 -5.199 -10.534 1.00 42.30 H new ATOM 0 HD13 LEU A 39 15.134 -4.241 -10.979 1.00 42.30 H new ATOM 0 HD21 LEU A 39 13.080 -6.312 -9.993 1.00 74.04 H new ATOM 0 HD22 LEU A 39 12.963 -5.475 -11.559 1.00 74.04 H new ATOM 0 HD23 LEU A 39 12.952 -7.253 -11.498 1.00 74.04 H new ATOM 669 N SER A 40 17.038 -6.305 -15.310 1.00 10.34 N ATOM 670 CA SER A 40 17.284 -6.810 -16.655 1.00 60.21 C ATOM 671 C SER A 40 18.757 -7.163 -16.842 1.00 54.52 C ATOM 672 O SER A 40 19.534 -6.368 -17.370 1.00 42.32 O ATOM 673 CB SER A 40 16.859 -5.774 -17.698 1.00 23.15 C ATOM 674 OG SER A 40 15.466 -5.842 -17.946 1.00 71.42 O ATOM 0 H SER A 40 16.833 -5.307 -15.265 1.00 10.34 H new ATOM 0 HA SER A 40 16.692 -7.715 -16.791 1.00 60.21 H new ATOM 0 HB2 SER A 40 17.121 -4.775 -17.350 1.00 23.15 H new ATOM 0 HB3 SER A 40 17.405 -5.942 -18.626 1.00 23.15 H new ATOM 0 HG SER A 40 15.039 -5.014 -17.641 1.00 71.42 H new ATOM 680 N SER A 41 19.132 -8.360 -16.405 1.00 62.30 N ATOM 681 CA SER A 41 20.512 -8.818 -16.520 1.00 51.11 C ATOM 682 C SER A 41 20.859 -9.137 -17.971 1.00 61.20 C ATOM 683 O SER A 41 21.980 -8.897 -18.420 1.00 0.00 O ATOM 684 CB SER A 41 20.736 -10.054 -15.646 1.00 42.44 C ATOM 685 OG SER A 41 19.626 -10.932 -15.711 1.00 10.15 O ATOM 0 H SER A 41 18.500 -9.031 -15.968 1.00 62.30 H new ATOM 0 HA SER A 41 21.165 -8.016 -16.176 1.00 51.11 H new ATOM 0 HB2 SER A 41 21.636 -10.576 -15.972 1.00 42.44 H new ATOM 0 HB3 SER A 41 20.902 -9.748 -14.613 1.00 42.44 H new ATOM 0 HG SER A 41 19.794 -11.715 -15.146 1.00 10.15 H new ATOM 691 N ASP A 42 19.889 -9.680 -18.699 1.00 25.11 N ATOM 692 CA ASP A 42 20.091 -10.032 -20.100 1.00 35.03 C ATOM 693 C ASP A 42 20.647 -8.847 -20.883 1.00 72.23 C ATOM 694 O ASP A 42 20.011 -7.796 -20.974 1.00 5.20 O ATOM 695 CB ASP A 42 18.775 -10.500 -20.724 1.00 50.10 C ATOM 696 CG ASP A 42 18.702 -12.008 -20.859 1.00 64.12 C ATOM 697 OD1 ASP A 42 17.624 -12.577 -20.588 1.00 23.45 O ATOM 698 OD2 ASP A 42 19.723 -12.619 -21.238 1.00 24.35 O ATOM 0 H ASP A 42 18.956 -9.886 -18.343 1.00 25.11 H new ATOM 0 HA ASP A 42 20.815 -10.845 -20.145 1.00 35.03 H new ATOM 0 HB2 ASP A 42 17.942 -10.152 -20.112 1.00 50.10 H new ATOM 0 HB3 ASP A 42 18.660 -10.044 -21.707 1.00 50.10 H new ATOM 703 N LEU A 43 21.837 -9.024 -21.447 1.00 13.31 N ATOM 704 CA LEU A 43 22.480 -7.969 -22.222 1.00 51.35 C ATOM 705 C LEU A 43 22.021 -8.005 -23.677 1.00 21.03 C ATOM 706 O LEU A 43 21.915 -9.074 -24.278 1.00 52.31 O ATOM 707 CB LEU A 43 24.001 -8.112 -22.152 1.00 2.01 C ATOM 708 CG LEU A 43 24.810 -6.869 -22.523 1.00 44.20 C ATOM 709 CD1 LEU A 43 25.830 -6.552 -21.440 1.00 34.24 C ATOM 710 CD2 LEU A 43 25.500 -7.062 -23.866 1.00 35.21 C ATOM 0 H LEU A 43 22.376 -9.888 -21.382 1.00 13.31 H new ATOM 0 HA LEU A 43 22.191 -7.010 -21.793 1.00 51.35 H new ATOM 0 HB2 LEU A 43 24.272 -8.408 -21.138 1.00 2.01 H new ATOM 0 HB3 LEU A 43 24.300 -8.926 -22.812 1.00 2.01 H new ATOM 0 HG LEU A 43 24.124 -6.026 -22.606 1.00 44.20 H new ATOM 0 HD11 LEU A 43 26.396 -5.664 -21.722 1.00 34.24 H new ATOM 0 HD12 LEU A 43 25.315 -6.369 -20.497 1.00 34.24 H new ATOM 0 HD13 LEU A 43 26.511 -7.395 -21.324 1.00 34.24 H new ATOM 0 HD21 LEU A 43 26.071 -6.167 -24.114 1.00 35.21 H new ATOM 0 HD22 LEU A 43 26.173 -7.918 -23.810 1.00 35.21 H new ATOM 0 HD23 LEU A 43 24.751 -7.239 -24.638 1.00 35.21 H new TER 722 LEU A 43